Geometry & MOs

Info

ID:	444899
PubChem CID:	135263894
Reduced:	FN2O4C27H27 (1)
Stoich.:	AB2C4D27E27 (1)
Weight, g/mol:	475.25834
ΔH_f, kcal/mol:	-165.95
Dipole, Da:	4.04
IP(EA), eV:	-9.23(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)F)C(=O)N2CCC3=C(C2)C=C(C=C3)C4=C(C(=CC(=N4)OC)C)[C@@H](C)C(=O)O

DOS

IR

Vibrations